N-[(3S,4R)-1-[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 710490
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: C(=O)(C(=O)N1C[C@H]([C@@H](C1)CCC)NC(=O)C)c1n(ccc1)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C16H23N3O3/c1-4-6-12-9-19(10-13(12)17-11(2)20)16(22)15(21)14-7-5-8-18(14)3/h5,7-8,12-13H,4,6,9-10H2,1-3H3,(H,17,20)/t12-,13-/m1/s1
• InChIKey: GGILQMOQYYBFKL-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.557796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69298375
• LogD (pH = 7.4): 0.69298387
• Log P: 0.69298387
• Molar Refractivity: 82.9829 cm^3
• Polarizability: 31.826473 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: -0.62
• LOG S: -2.21